David Koes edited QSAR_tools_provides_Python_scripts__.tex  about 8 years ago

Commit id: a9c8b0eb4c874d2096d55882fe6113eff7d90240

deletions | additions      

       

QSAR-tools provides is a set of  Python scripts for assisting in modeling that use RDKit to model  quantitative structure activity relationships from 2D chemical data. It inputs SMILES file of a training set and computes a set of smarts descriptors unique to that set. By using a fingerprint file, it trains a linear model to predict a numerical quantity of interest and is capable of mapping the model onto the compound to produce an image.